4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride

C8H13Cl2NS — CID 18758859

IUPAC4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride
SMILESCC(C)Cc1nc(CCl)cs1.Cl
InChIInChI=1S/C8H12ClNS.ClH/c1-6(2)3-8-10-7(4-9)5-11-8;/h5-6H,3-4H2,1-2H3;1H
InChIKeyDPAKNEZBGFAUSK-UHFFFAOYSA-N
MW226.17 g/mol
LogP3.50
Rot. Bonds3

About 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride

4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride (PubChem CID 18758859) has the molecular formula C8H13Cl2NS and a molecular weight of 226.17 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride
PubChem CID18758859
Molecular FormulaC8H13Cl2NS
Molecular Weight226.17 g/mol
Exact Mass225.01
IUPAC Name4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride
SMILESCC(C)Cc1nc(CCl)cs1.Cl
InChIInChI=1S/C8H12ClNS.ClH/c1-6(2)3-8-10-7(4-9)5-11-8;/h5-6H,3-4H2,1-2H3;1H
InChIKeyDPAKNEZBGFAUSK-UHFFFAOYSA-N
XLogP3.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride (CID 18758859) is 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride is CC(C)Cc1nc(CCl)cs1.Cl.
What is the InChIKey of 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride?
The InChIKey is DPAKNEZBGFAUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNS.ClH/c1-6(2)3-8-10-7(4-9)5-11-8;/h5-6H,3-4H2,1-2H3;1H.
What are the key properties of 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride?
4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride has a molecular weight of 226.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2-methylpropyl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 18758859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).